Program PWSCF v.7.0 starts on 21May2024 at 23:11: 0 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 16 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 16 458376 MiB available memory on the printing compute node when the environment starts Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 4 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 2868 2868 716 798766 798766 99824 Max 2869 2869 717 798773 798773 99828 Sum 45889 45889 11461 12780285 12780285 1597229 Using Slab Decomposition bravais-lattice index = 0 lattice parameter (alat) = 40.8082 a.u. unit-cell volume = 94606.1144 (a.u.)^3 number of atoms/cell = 100 number of atomic types = 3 number of electrons = 950.00 number of Kohn-Sham states= 475 kinetic-energy cutoff = 100.0000 Ry charge density cutoff = 400.0000 Ry scf convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 40.808209 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.607481 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.622091 ) PseudoPot. # 1 for Tl read from file: ../../pseudo/Tl_ONCV_PBE_sr.upf MD5 check sum: 2327803aa3aeabd68fb087c3154a7915 Pseudo is Norm-conserving, Zval = 13.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2032 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 l(7) = 3 l(8) = 3 PseudoPot. # 2 for S read from file: ../../pseudo/S_ONCV_PBE_sr.upf MD5 check sum: 349606e8212f885553119adf97947dd6 Pseudo is Norm-conserving, Zval = 6.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1146 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 PseudoPot. # 3 for Se read from file: ../../pseudo/Se_ONCV_PBE_sr.upf MD5 check sum: 2ac4a431aa183378badc4bf9a179d5fb Pseudo is Norm-conserving, Zval = 6.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1214 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) S 6.00 32.06600 S ( 1.00) Se 6.00 78.96000 Se( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 Se tau( 1) = ( -0.0000000 0.1154701 0.7558026 ) 2 Tl tau( 2) = ( 0.1000000 0.0577350 0.6852689 ) 3 Tl tau( 3) = ( 0.1000000 0.0577350 0.9250114 ) 4 S tau( 4) = ( 0.0004631 0.1150070 0.8603575 ) 5 Se tau( 5) = ( 0.2000000 0.1154701 0.7558026 ) 6 Tl tau( 6) = ( 0.3000000 0.0577350 0.6852689 ) 7 Tl tau( 7) = ( 0.3000000 0.0577350 0.9250114 ) 8 S tau( 8) = ( 0.2000000 0.1154701 0.8603575 ) 9 Se tau( 9) = ( 0.4000000 0.1154701 0.7558026 ) 10 Tl tau( 10) = ( 0.5000000 0.0577350 0.6852689 ) 11 Tl tau( 11) = ( 0.5000000 0.0577350 0.9250114 ) 12 S tau( 12) = ( 0.4000000 0.1154701 0.8603575 ) 13 Se tau( 13) = ( 0.6000000 0.1154701 0.7558026 ) 14 Tl tau( 14) = ( 0.7000000 0.0577350 0.6852689 ) 15 Tl tau( 15) = ( 0.7000000 0.0577350 0.9250114 ) 16 S tau( 16) = ( 0.6000000 0.1154701 0.8603575 ) 17 Se tau( 17) = ( 0.8000000 0.1154701 0.7558026 ) 18 Tl tau( 18) = ( 0.9000000 0.0577350 0.6852689 ) 19 Tl tau( 19) = ( 0.9000000 0.0577350 0.9250114 ) 20 S tau( 20) = ( 0.8000000 0.1154701 0.8603575 ) 21 Se tau( 21) = ( -0.1000000 0.2886751 0.7558026 ) 22 Tl tau( 22) = ( 0.0000000 0.2309401 0.6852689 ) 23 Tl tau( 23) = ( 0.0000000 0.2309401 0.9250114 ) 24 S tau( 24) = ( -0.1000000 0.2886751 0.8603575 ) 25 Se tau( 25) = ( 0.1000000 0.2886751 0.7558026 ) 26 Tl tau( 26) = ( 0.2000000 0.2309401 0.6852689 ) 27 Tl tau( 27) = ( 0.2000000 0.2309401 0.9250114 ) 28 S tau( 28) = ( 0.1000000 0.2886751 0.8603575 ) 29 Se tau( 29) = ( 0.3000000 0.2886751 0.7558026 ) 30 Tl tau( 30) = ( 0.4000000 0.2309401 0.6852689 ) 31 Tl tau( 31) = ( 0.4000000 0.2309401 0.9250114 ) 32 S tau( 32) = ( 0.3000000 0.2886751 0.8603575 ) 33 Se tau( 33) = ( 0.5000000 0.2886751 0.7558026 ) 34 Tl tau( 34) = ( 0.6000000 0.2309401 0.6852689 ) 35 Tl tau( 35) = ( 0.6000000 0.2309401 0.9250114 ) 36 S tau( 36) = ( 0.5000000 0.2886751 0.8603575 ) 37 Se tau( 37) = ( 0.7000000 0.2886751 0.7558026 ) 38 Tl tau( 38) = ( 0.8000000 0.2309401 0.6852689 ) 39 Tl tau( 39) = ( 0.8000000 0.2309401 0.9250114 ) 40 S tau( 40) = ( 0.7000000 0.2886751 0.8603575 ) 41 Se tau( 41) = ( -0.2000000 0.4618802 0.7558026 ) 42 Tl tau( 42) = ( -0.1000000 0.4041452 0.6852689 ) 43 Tl tau( 43) = ( -0.1000000 0.4041452 0.9250114 ) 44 S tau( 44) = ( -0.2000000 0.4618802 0.8603575 ) 45 Se tau( 45) = ( -0.0000000 0.4618802 0.7558026 ) 46 Tl tau( 46) = ( 0.1000000 0.4041452 0.6852689 ) 47 Tl tau( 47) = ( 0.1000000 0.4041452 0.9250114 ) 48 S tau( 48) = ( -0.0000000 0.4618802 0.8603575 ) 49 Se tau( 49) = ( 0.2000000 0.4618802 0.7558026 ) 50 Tl tau( 50) = ( 0.3000000 0.4041452 0.6852689 ) 51 Tl tau( 51) = ( 0.3000000 0.4041452 0.9250114 ) 52 S tau( 52) = ( 0.2000000 0.4618802 0.8603575 ) 53 Se tau( 53) = ( 0.4000000 0.4618802 0.7558026 ) 54 Tl tau( 54) = ( 0.5000000 0.4041452 0.6852689 ) 55 Tl tau( 55) = ( 0.5000000 0.4041452 0.9250114 ) 56 S tau( 56) = ( 0.4000000 0.4618802 0.8603575 ) 57 Se tau( 57) = ( 0.6000000 0.4618802 0.7558026 ) 58 Tl tau( 58) = ( 0.7000000 0.4041452 0.6852689 ) 59 Tl tau( 59) = ( 0.7000000 0.4041452 0.9250114 ) 60 S tau( 60) = ( 0.6000000 0.4618802 0.8603575 ) 61 Se tau( 61) = ( -0.3000000 0.6350853 0.7558026 ) 62 Tl tau( 62) = ( -0.2000000 0.5773503 0.6852689 ) 63 Tl tau( 63) = ( -0.2000000 0.5773503 0.9250114 ) 64 S tau( 64) = ( -0.3000000 0.6350853 0.8603575 ) 65 Se tau( 65) = ( -0.1000000 0.6350853 0.7558026 ) 66 Tl tau( 66) = ( 0.0000000 0.5773503 0.6852689 ) 67 Tl tau( 67) = ( 0.0000000 0.5773503 0.9250114 ) 68 S tau( 68) = ( -0.1000000 0.6350853 0.8603575 ) 69 Se tau( 69) = ( 0.1000000 0.6350853 0.7558026 ) 70 Tl tau( 70) = ( 0.2000000 0.5773503 0.6852689 ) 71 Tl tau( 71) = ( 0.2000000 0.5773503 0.9250114 ) 72 S tau( 72) = ( 0.1000000 0.6350853 0.8603575 ) 73 Se tau( 73) = ( 0.3000000 0.6350853 0.7558026 ) 74 Tl tau( 74) = ( 0.4000000 0.5773503 0.6852689 ) 75 Tl tau( 75) = ( 0.4000000 0.5773503 0.9250114 ) 76 S tau( 76) = ( 0.3000000 0.6350853 0.8603575 ) 77 Se tau( 77) = ( 0.5000000 0.6350853 0.7558026 ) 78 Tl tau( 78) = ( 0.6000000 0.5773503 0.6852689 ) 79 Tl tau( 79) = ( 0.6000000 0.5773503 0.9250114 ) 80 S tau( 80) = ( 0.5000000 0.6350853 0.8603575 ) 81 Se tau( 81) = ( -0.4000000 0.8082904 0.7558026 ) 82 Tl tau( 82) = ( -0.3000000 0.7505553 0.6852689 ) 83 Tl tau( 83) = ( -0.3000000 0.7505553 0.9250114 ) 84 S tau( 84) = ( -0.4000000 0.8082904 0.8603575 ) 85 Se tau( 85) = ( -0.2000000 0.8082904 0.7558026 ) 86 Tl tau( 86) = ( -0.1000000 0.7505553 0.6852689 ) 87 Tl tau( 87) = ( -0.1000000 0.7505553 0.9250114 ) 88 S tau( 88) = ( -0.2000000 0.8082904 0.8603575 ) 89 Se tau( 89) = ( -0.0000000 0.8082904 0.7558026 ) 90 Tl tau( 90) = ( 0.1000000 0.7505553 0.6852689 ) 91 Tl tau( 91) = ( 0.1000000 0.7505553 0.9250114 ) 92 S tau( 92) = ( -0.0000000 0.8082904 0.8603575 ) 93 Se tau( 93) = ( 0.2000000 0.8082904 0.7558026 ) 94 Tl tau( 94) = ( 0.3000000 0.7505553 0.6852689 ) 95 Tl tau( 95) = ( 0.3000000 0.7505553 0.9250114 ) 96 S tau( 96) = ( 0.2000000 0.8082904 0.8603575 ) 97 Se tau( 97) = ( 0.4000000 0.8082904 0.7558026 ) 98 Tl tau( 98) = ( 0.5000000 0.7505553 0.6852689 ) 99 Tl tau( 99) = ( 0.5000000 0.7505553 0.9250114 ) 100 S tau( 100) = ( 0.4000000 0.8082904 0.8603575 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 12780285 G-vectors FFT dimensions: ( 270, 270, 432) Estimated max dynamical RAM per process > 7.42 GB Estimated total dynamical RAM > 118.64 GB Initial potential from superposition of free atoms starting charge 949.7482, renormalised to 950.0000 negative rho (up, down): 3.405E-04 0.000E+00 Starting wfcs are 650 randomized atomic wfcs total cpu time spent up to now is 218.7 secs Self-consistent Calculation iteration # 1 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.56E-04, avg # of iterations = 3.0 negative rho (up, down): 2.581E-07 0.000E+00 total cpu time spent up to now is 1080.0 secs total energy = -5779.15941529 Ry estimated scf accuracy < 4.46072993 Ry iteration # 2 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.70E-04, avg # of iterations = 6.0 total cpu time spent up to now is 1705.8 secs total energy = -5777.07176098 Ry estimated scf accuracy < 23.23191303 Ry iteration # 3 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.70E-04, avg # of iterations = 6.0 total cpu time spent up to now is 2716.7 secs total energy = -5780.82220420 Ry estimated scf accuracy < 2.68154803 Ry iteration # 4 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.82E-04, avg # of iterations = 4.0 total cpu time spent up to now is 3420.0 secs total energy = -5781.18751693 Ry estimated scf accuracy < 1.01660228 Ry iteration # 5 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 3.0 total cpu time spent up to now is 3912.8 secs total energy = -5781.30364640 Ry estimated scf accuracy < 0.06010815 Ry iteration # 6 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.33E-06, avg # of iterations = 5.0 total cpu time spent up to now is 4455.0 secs total energy = -5781.32411109 Ry estimated scf accuracy < 0.01646270 Ry iteration # 7 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.73E-06, avg # of iterations = 3.0 total cpu time spent up to now is 5096.2 secs total energy = -5781.32463875 Ry estimated scf accuracy < 0.00320864 Ry iteration # 8 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.38E-07, avg # of iterations = 4.0 total cpu time spent up to now is 5738.5 secs total energy = -5781.32531219 Ry estimated scf accuracy < 0.00087656 Ry iteration # 9 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.23E-08, avg # of iterations = 3.0 total cpu time spent up to now is 6171.1 secs total energy = -5781.32528823 Ry estimated scf accuracy < 0.00028724 Ry iteration # 10 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.02E-08, avg # of iterations = 5.0 total cpu time spent up to now is 6649.4 secs total energy = -5781.32535807 Ry estimated scf accuracy < 0.00006230 Ry iteration # 11 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.56E-09, avg # of iterations = 2.0 total cpu time spent up to now is 7061.7 secs total energy = -5781.32535012 Ry estimated scf accuracy < 0.00004130 Ry iteration # 12 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.35E-09, avg # of iterations = 5.0 total cpu time spent up to now is 7518.6 secs total energy = -5781.32535628 Ry estimated scf accuracy < 0.00000065 Ry iteration # 13 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.81E-11, avg # of iterations = 5.0 total cpu time spent up to now is 8075.1 secs total energy = -5781.32535648 Ry estimated scf accuracy < 0.00000027 Ry iteration # 14 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.81E-11, avg # of iterations = 6.0 total cpu time spent up to now is 8556.8 secs total energy = -5781.32535653 Ry estimated scf accuracy < 0.00000013 Ry iteration # 15 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.40E-11, avg # of iterations = 6.0 total cpu time spent up to now is 9033.1 secs total energy = -5781.32535654 Ry estimated scf accuracy < 0.00000004 Ry iteration # 16 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.82E-12, avg # of iterations = 6.0 total cpu time spent up to now is 9535.0 secs total energy = -5781.32535655 Ry estimated scf accuracy < 5.3E-09 Ry iteration # 17 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.62E-13, avg # of iterations = 6.0 total cpu time spent up to now is 10060.6 secs total energy = -5781.32535655 Ry estimated scf accuracy < 9.8E-10 Ry iteration # 18 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.03E-13, avg # of iterations = 6.0 total cpu time spent up to now is 10615.2 secs total energy = -5781.32535655 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 19 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.03E-13, avg # of iterations = 3.0 total cpu time spent up to now is 11081.1 secs total energy = -5781.32535655 Ry estimated scf accuracy < 2.9E-10 Ry iteration # 20 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 total cpu time spent up to now is 11504.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (****** PWs) bands (ev): -15.9081 -15.8502 -15.8502 -15.8499 -15.8498 -15.8496 -15.8495 -15.7736 -15.7735 -15.7734 -15.7733 -15.7732 -15.7731 -15.7554 -15.7553 -15.7551 -15.7550 -15.7548 -15.7547 -15.7264 -15.7262 -15.7260 -15.7259 -15.7256 -15.7255 -13.4850 -13.4848 -13.4846 -13.4846 -13.4843 -13.4841 -13.4739 -13.4738 -13.4737 -13.4736 -13.4733 -13.4733 -13.4595 -13.4595 -13.4594 -13.4594 -13.4592 -13.4590 -13.4128 -13.4125 -13.4123 -13.4122 -13.4119 -13.4117 -13.3697 -12.6335 -12.6335 -12.6083 -12.6082 -12.6080 -12.6079 -12.6077 -12.6077 -12.5937 -12.5937 -12.5935 -12.5934 -12.5933 -12.5933 -12.5933 -12.5932 -12.5931 -12.5930 -12.5928 -12.5928 -12.5905 -12.5904 -12.5902 -12.5902 -12.5898 -12.5897 -12.5877 -12.5876 -12.5875 -12.5874 -12.5872 -12.5871 -12.5795 -12.5794 -12.5792 -12.5791 -12.5788 -12.5788 -12.5680 -12.5680 -12.5678 -12.5678 -12.5675 -12.5675 -12.5630 -12.5628 -12.5628 -12.5627 -12.5625 -12.5624 -12.5515 -12.5444 -12.5443 -12.5395 -12.5392 -12.5390 -12.5389 -12.5388 -12.5384 -12.5295 -12.5295 -12.5295 -12.5293 -12.5292 -12.5292 -12.5204 -12.5203 -12.5202 -12.5200 -12.5199 -12.5197 -12.5175 -12.5174 -12.5168 -12.5168 -12.5168 -12.5167 -12.5166 -12.5166 -12.5165 -12.5165 -12.5164 -12.5164 -12.5161 -12.5160 -12.5153 -12.5151 -12.5151 -12.5149 -12.5146 -12.5146 -12.5094 -12.5094 -12.5092 -12.5091 -12.5089 -12.5088 -12.5080 -12.5078 -12.5077 -12.5077 -12.5076 -12.5075 -12.5060 -12.5059 -12.5056 -12.5056 -12.5052 -12.5048 -12.5037 -12.5037 -12.5035 -12.5034 -12.5031 -12.5030 -12.4997 -12.4996 -12.4996 -12.4995 -12.4994 -12.4994 -12.4947 -12.4946 -12.4945 -12.4943 -12.4941 -12.4938 -12.4938 -12.4935 -12.4934 -12.4933 -12.4932 -12.4930 -12.4919 -12.4916 -12.4915 -12.4915 -12.4913 -12.4907 -12.4863 -12.4863 -12.4862 -12.4861 -12.4859 -12.4859 -12.4826 -12.4824 -12.4822 -12.4821 -12.4819 -12.4816 -12.4793 -12.4792 -12.4791 -12.4788 -12.4788 -12.4785 -12.4579 -12.4578 -12.4576 -12.4576 -12.4575 -12.4572 -12.4488 -12.4487 -12.4484 -12.4484 -12.4481 -12.4481 -12.4428 -12.4427 -12.4426 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-6.8755 -6.8747 -6.8746 -6.8745 -6.8744 -6.8739 -6.5290 -6.5283 -6.5281 -6.5280 -6.5278 -6.5272 -6.3529 -6.1697 -6.1695 -6.1693 -6.1692 -6.1689 -6.1688 -6.0594 -6.0593 -6.0591 -6.0591 -6.0589 -6.0587 -5.7553 -5.7549 -5.7548 -5.7546 -5.7545 -5.7543 -5.0560 -5.0555 -5.0554 -5.0553 -5.0551 -5.0546 -5.0338 -5.0333 -5.0332 -5.0330 -5.0329 -5.0324 -4.6860 -4.6858 -4.6853 -4.6853 -4.6848 -4.6847 -4.4204 -4.4204 -4.4202 -4.4202 -4.4199 -4.4197 -4.1565 -4.1561 -4.1558 -4.1557 -4.1554 -4.1550 -3.9785 -3.9781 -3.9338 -3.6444 -3.6438 -3.6435 -3.6433 -3.6432 -3.6419 -3.5668 -3.5664 -3.5660 -3.5659 -3.5657 -3.5648 -3.5370 -3.5369 -3.5367 -3.5366 -3.5364 -3.5363 -3.4742 -3.4738 -3.4735 -3.4734 -3.4734 -3.4724 -3.4460 -3.4456 -3.4452 -3.4450 -3.4448 -3.4442 -3.0471 -3.0470 -3.0466 -3.0466 -3.0462 -3.0462 -2.7055 -2.7054 -2.7053 -2.7052 -2.7049 -2.7048 -2.6762 -2.6758 -2.6755 -2.6755 -2.6754 -2.6749 -2.5988 -2.5984 -2.5981 -2.5981 -2.5978 -2.5974 -2.4721 -2.4719 -2.4719 -2.4718 -2.4716 -2.4716 -2.3396 -2.3392 -2.3389 -2.3389 -2.3387 -2.3382 -2.0836 -2.0831 -1.9669 -1.9666 -1.9664 -1.9663 -1.9660 -1.9658 highest occupied level (ev): -1.9658 ! total energy = -5781.32535655 Ry estimated scf accuracy < 2.2E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -53258.08958706 Ry hartree contribution = 26840.89069377 Ry xc contribution = -857.09906381 Ry ewald contribution = 21492.97260056 Ry convergence has been achieved in 20 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 3 force = 0.00011582 -0.00011658 -0.00454906 atom 2 type 1 force = -0.00000169 -0.00000883 -0.00383967 atom 3 type 1 force = 0.00067742 -0.00041574 0.00536901 atom 4 type 2 force = -0.00118116 0.00116382 0.00316953 atom 5 type 3 force = -0.00000657 0.00001732 -0.00449581 atom 6 type 1 force = -0.00000793 -0.00000222 -0.00370957 atom 7 type 1 force = -0.00003405 0.00000379 0.00506039 atom 8 type 2 force = 0.00006168 -0.00000103 0.00321765 atom 9 type 3 force = 0.00000574 0.00000337 -0.00455302 atom 10 type 1 force = -0.00000407 -0.00000028 -0.00370727 atom 11 type 1 force = -0.00000792 -0.00000025 0.00505945 atom 12 type 2 force = 0.00001933 0.00000724 0.00319781 atom 13 type 3 force = 0.00000381 0.00000032 -0.00455826 atom 14 type 1 force = -0.00000706 -0.00000390 -0.00370566 atom 15 type 1 force = -0.00002373 -0.00001671 0.00506919 atom 16 type 2 force = 0.00001366 0.00000139 0.00320342 atom 17 type 3 force = -0.00002236 0.00000053 -0.00455853 atom 18 type 1 force = 0.00001521 -0.00002419 -0.00366811 atom 19 type 1 force = 0.00022211 0.00003474 0.00497898 atom 20 type 2 force = 0.00009379 0.00003286 0.00316194 atom 21 type 3 force = -0.00000402 0.00002358 -0.00458903 atom 22 type 1 force = 0.00001943 -0.00000247 -0.00360597 atom 23 type 1 force = 0.00006014 -0.00056367 0.00484309 atom 24 type 2 force = 0.00003008 -0.00011028 0.00316194 atom 25 type 3 force = -0.00001649 0.00000285 -0.00461073 atom 26 type 1 force = 0.00000566 -0.00001415 -0.00370380 atom 27 type 1 force = 0.00000398 -0.00002320 0.00505592 atom 28 type 2 force = -0.00001567 0.00000302 0.00321594 atom 29 type 3 force = 0.00000011 0.00000334 -0.00455797 atom 30 type 1 force = -0.00000082 -0.00000195 -0.00370766 atom 31 type 1 force = -0.00000160 -0.00000372 0.00505977 atom 32 type 2 force = 0.00000025 0.00000616 0.00320459 atom 33 type 3 force = 0.00000235 0.00000018 -0.00455756 atom 34 type 1 force = -0.00000388 -0.00000001 -0.00370805 atom 35 type 1 force = -0.00000578 0.00000022 0.00506026 atom 36 type 2 force = 0.00000443 0.00000030 0.00320473 atom 37 type 3 force = 0.00000576 -0.00000249 -0.00455991 atom 38 type 1 force = -0.00000997 0.00000158 -0.00371170 atom 39 type 1 force = -0.00002991 0.00000956 0.00507138 atom 40 type 2 force = 0.00001132 -0.00000496 0.00320802 atom 41 type 3 force = 0.00000425 -0.00000457 -0.00456094 atom 42 type 1 force = -0.00000389 0.00001048 -0.00370431 atom 43 type 1 force = -0.00000460 0.00004095 0.00506710 atom 44 type 2 force = 0.00001276 -0.00001737 0.00320735 atom 45 type 3 force = -0.00000156 -0.00000404 -0.00456079 atom 46 type 1 force = 0.00000384 0.00000242 -0.00370223 atom 47 type 1 force = 0.00001251 0.00001264 0.00505305 atom 48 type 2 force = -0.00000359 -0.00000902 0.00321007 atom 49 type 3 force = -0.00000422 -0.00000101 -0.00456299 atom 50 type 1 force = 0.00000252 -0.00000050 -0.00370397 atom 51 type 1 force = 0.00000300 -0.00000272 0.00505839 atom 52 type 2 force = -0.00001100 -0.00000508 0.00321266 atom 53 type 3 force = -0.00000056 -0.00000062 -0.00455955 atom 54 type 1 force = 0.00000003 0.00000147 -0.00370563 atom 55 type 1 force = -0.00000083 0.00000089 0.00505935 atom 56 type 2 force = -0.00000118 -0.00000122 0.00320582 atom 57 type 3 force = 0.00000157 -0.00000281 -0.00455808 atom 58 type 1 force = -0.00000298 0.00000440 -0.00370744 atom 59 type 1 force = -0.00000577 0.00000421 0.00506045 atom 60 type 2 force = 0.00000296 -0.00000539 0.00320494 atom 61 type 3 force = 0.00000105 -0.00000734 -0.00455391 atom 62 type 1 force = -0.00000392 0.00000472 -0.00370597 atom 63 type 1 force = -0.00000638 0.00001063 0.00505882 atom 64 type 2 force = 0.00000702 -0.00002315 0.00319949 atom 65 type 3 force = 0.00000183 -0.00000344 -0.00455753 atom 66 type 1 force = 0.00000051 0.00000479 -0.00370639 atom 67 type 1 force = -0.00000012 0.00000728 0.00506033 atom 68 type 2 force = 0.00000307 -0.00000543 0.00320422 atom 69 type 3 force = -0.00000084 -0.00000072 -0.00456177 atom 70 type 1 force = 0.00000128 0.00000213 -0.00370449 atom 71 type 1 force = 0.00000241 0.00000318 0.00505887 atom 72 type 2 force = -0.00000104 -0.00000128 0.00320836 atom 73 type 3 force = -0.00000192 0.00000061 -0.00456113 atom 74 type 1 force = 0.00000308 0.00000162 -0.00370325 atom 75 type 1 force = 0.00000377 0.00000327 0.00505722 atom 76 type 2 force = -0.00000535 0.00000064 0.00321055 atom 77 type 3 force = -0.00000205 -0.00000465 -0.00455728 atom 78 type 1 force = 0.00000056 0.00000355 -0.00370553 atom 79 type 1 force = 0.00000073 0.00000669 0.00505843 atom 80 type 2 force = -0.00000377 -0.00000899 0.00320314 atom 81 type 3 force = -0.00002128 0.00000703 -0.00450361 atom 82 type 1 force = -0.00000625 0.00000751 -0.00370832 atom 83 type 1 force = -0.00003235 0.00002990 0.00505527 atom 84 type 2 force = 0.00006609 -0.00007990 0.00323686 atom 85 type 3 force = 0.00000511 -0.00000233 -0.00455499 atom 86 type 1 force = -0.00000550 0.00000170 -0.00370574 atom 87 type 1 force = -0.00000831 0.00000488 0.00505807 atom 88 type 2 force = 0.00001126 -0.00000491 0.00319840 atom 89 type 3 force = 0.00000290 0.00000025 -0.00455589 atom 90 type 1 force = -0.00000022 -0.00000210 -0.00370576 atom 91 type 1 force = -0.00000177 -0.00000059 0.00505971 atom 92 type 2 force = 0.00000466 0.00000028 0.00320280 atom 93 type 3 force = 0.00000022 0.00000259 -0.00455926 atom 94 type 1 force = 0.00000399 -0.00000055 -0.00370229 atom 95 type 1 force = 0.00001308 -0.00000244 0.00504913 atom 96 type 2 force = 0.00000040 0.00000596 0.00320706 atom 97 type 3 force = -0.00000002 0.00001851 -0.00458797 atom 98 type 1 force = 0.00001124 0.00000560 -0.00370029 atom 99 type 1 force = 0.00001612 0.00002308 0.00505020 atom 100 type 2 force = -0.00004999 -0.00003120 0.00323551 Total force = 0.041991 Total SCF correction = 0.000024 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 3.20 0.00002486 -0.00000002 0.00000002 3.66 -0.00 0.00 -0.00000002 0.00002483 -0.00000002 -0.00 3.65 -0.00 0.00000002 -0.00000002 0.00001566 0.00 -0.00 2.30 Writing all to output data dir ./tmp/relax.save/ init_run : 214.55s CPU 218.59s WALL ( 1 calls) electrons : 11191.63s CPU 11286.60s WALL ( 1 calls) forces : 121.32s CPU 123.21s WALL ( 1 calls) stress : 2464.18s CPU 2472.57s WALL ( 1 calls) Called by init_run: wfcinit : 189.72s CPU 193.25s WALL ( 1 calls) potinit : 10.45s CPU 10.73s WALL ( 1 calls) hinit0 : 7.06s CPU 7.15s WALL ( 1 calls) Called by electrons: c_bands : 10055.85s CPU 10144.55s WALL ( 21 calls) sum_band : 1068.43s CPU 1073.30s WALL ( 21 calls) v_of_rho : 48.12s CPU 49.19s WALL ( 21 calls) mix_rho : 19.32s CPU 19.57s WALL ( 21 calls) Called by c_bands: init_us_2 : 99.11s CPU 101.00s WALL ( 43 calls) init_us_2:cp : 99.11s CPU 101.00s WALL ( 43 calls) cegterg : 9516.82s CPU 9603.89s WALL ( 21 calls) Called by *egterg: cdiaghg : 19.08s CPU 19.66s WALL ( 111 calls) h_psi : 7138.76s CPU 7185.53s WALL ( 113 calls) g_psi : 14.75s CPU 14.79s WALL ( 91 calls) Called by h_psi: h_psi:calbec : 1598.84s CPU 1610.43s WALL ( 113 calls) vloc_psi : 4028.97s CPU 4047.91s WALL ( 113 calls) add_vuspsi : 1486.87s CPU 1490.81s WALL ( 113 calls) General routines calbec : 1715.24s CPU 1727.19s WALL ( 118 calls) fft : 38.07s CPU 38.73s WALL ( 218 calls) ffts : 2.68s CPU 2.68s WALL ( 21 calls) fftw : 3739.32s CPU 3759.33s WALL ( 62101 calls) Parallel routines PWSCF : 3h53m CPU 3h55m WALL This run was terminated on: 3: 6:37 22May2024 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=